MMsINC Database Search


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MMsINC code: MMs02858749

Type: Neutral
Formula: C₁₂H₂₆O

SMILES:

OC(CCCCCC)CCCCC

InChI:

InChI=1/C12H26O/c1-3-5-7-9-11-12(13)10-8-6-4-2/h12-13H,3-11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.9225 kcal/mol

Physical Properties
Molecular Weight: 186.339 g/mol	logS: -4.0525	SlogP: 3.898	Reactive groups: 0

Topological Properties
Globularity: 0.0308117	Sterimol/B1: 2.58202	Sterimol/B2: 3.09861	Sterimol/B3: 3.15901
Sterimol/B4: 3.42072	Sterimol/L: 18.4619

Surface and Volume Properties
Accessible surface: 495.094	Positive charged surface: 401.248	Negative charged surface: 93.8457	Volume: 230.875
Hydrophobic surface: 413.219	Hydrophilic surface: 81.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.